1-[1,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-yl]-4-(2-imidazol-1-ylethyl)piperazine

C48H86N4O2 — CID 68661446

About 1-[1,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-yl]-4-(2-imidazol-1-ylethyl)piperazine

1-[1,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-yl]-4-(2-imidazol-1-ylethyl)piperazine (PubChem CID 68661446) has the molecular formula C48H86N4O2 and a molecular weight of 751.24 g/mol. Its IUPAC name is 1-[1,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-yl]-4-(2-imidazol-1-ylethyl)piperazine.

Molecular Properties

• Compound Name: 1-[1,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-yl]-4-(2-imidazol-1-ylethyl)piperazine
• PubChem CID: 68661446
• Molecular Formula: C48H86N4O2
• Molecular Weight: 751.24 g/mol
• Exact Mass: 750.68
• IUPAC Name: 1-[1,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-yl]-4-(2-imidazol-1-ylethyl)piperazine
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCOCC(COCCCCCCCC/C=C\C/C=C\CCCCC)N1CCN(CCn2ccnc2)CC1
• InChI: InChI=1S/C48H86N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43-53-45-48(52-41-39-50(40-42-52)37-38-51-36-35-49-47-51)46-54-44-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,35-36,47-48H,3-10,15-16,21-34,37-46H2,1-2H3/b13-11-,14-12-,19-17-,20-18-
• InChIKey: FHOPTEQMCYEJPR-MAZCIEHSSA-N
• XLogP: 12.53
• TPSA: 42.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 38
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.24
LogP ≤ 5	12.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-yl]-4-(2-imidazol-1-ylethyl)piperazine?

The IUPAC name of 1-[1,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-yl]-4-(2-imidazol-1-ylethyl)piperazine (CID 68661446) is 1-[1,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-yl]-4-(2-imidazol-1-ylethyl)piperazine.

What is the SMILES notation for 1-[1,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-yl]-4-(2-imidazol-1-ylethyl)piperazine?

The canonical SMILES for 1-[1,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-yl]-4-(2-imidazol-1-ylethyl)piperazine is CCCCC/C=C\C/C=C\CCCCCCCCOCC(COCCCCCCCC/C=C\C/C=C\CCCCC)N1CCN(CCn2ccnc2)CC1.

What is the InChIKey of 1-[1,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-yl]-4-(2-imidazol-1-ylethyl)piperazine?

The InChIKey is FHOPTEQMCYEJPR-MAZCIEHSSA-N. The full InChI is InChI=1S/C48H86N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43-53-45-48(52-41-39-50(40-42-52)37-38-51-36-35-49-47-51)46-54-44-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,35-36,47-48H,3-10,15-16,21-34,37-46H2,1-2H3/b13-11-,14-12-,19-17-,20-18-.

What are the key properties of 1-[1,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-yl]-4-(2-imidazol-1-ylethyl)piperazine?

1-[1,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-yl]-4-(2-imidazol-1-ylethyl)piperazine has a molecular weight of 751.24 g/mol, XLogP of 12.53, 38 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-yl]-4-(2-imidazol-1-ylethyl)piperazine is sourced from PubChem (CID 68661446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).